Information card for entry 2207928

Structure parameters

• Chemical name: 3-ethoxycarbonyl-1-phenyl-1H-pyrazol-5-yl 4-chlorobenzoate
• Formula: C19 H15 Cl N2 O4
• Calculated formula: C19 H15 Cl N2 O4
• SMILES: CCOC(=O)c1cc(n(n1)c1ccccc1)OC(=O)c1ccc(cc1)Cl
• Title of publication: 3-Ethoxycarbonyl-1-phenyl-1<i>H</i>-pyrazol-5-yl 4-chlorobenzoate
• Authors of publication: Duan, Xue-Min; Fan, Mei-Lian; Zheng, Peng-Wu; Li, Jiang-Sheng; Huang, Peng-Mian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o311 - o312
• a: 13.426 ± 0.003 Å
• b: 5.9078 ± 0.0011 Å
• c: 23.142 ± 0.004 Å
• α: 90°
• β: 100.051 ± 0.003°
• γ: 90°
• Cell volume: 1807.4 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1406
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes